2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine

C14H14ClN3S — CID 54583701

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)18-14(16)17/h1-8H,9H2,(H4,16,17,18)
InChIKeyLBEHTGGQWGRASI-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine

2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine (PubChem CID 54583701) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine
PubChem CID54583701
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine
SMILESNC(N)=Nc1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)18-14(16)17/h1-8H,9H2,(H4,16,17,18)
InChIKeyLBEHTGGQWGRASI-UHFFFAOYSA-N
XLogP3.54
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine (CID 54583701) is 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine is NC(N)=Nc1ccccc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine?
The InChIKey is LBEHTGGQWGRASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)18-14(16)17/h1-8H,9H2,(H4,16,17,18).
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine?
2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine has a molecular weight of 291.81 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]guanidine is sourced from PubChem (CID 54583701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).